4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid

C29H33N3O2 — CID 67422605

IUPAC4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid
SMILESCCc1c(CCC(CC)C(=O)O)cccc1-c1cnc(-c2ccc(CC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C29H33N3O2/c1-5-20(29(33)34)10-11-21-8-7-9-27(26(21)6-2)25-17-31-28(32-18-25)23-13-12-22(14-19(3)4)24(15-23)16-30/h7-9,12-13,15,17-20H,5-6,10-11,14H2,1-4H3,(H,33,34)
InChIKeyYQVBSIVSEKAMBB-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.49
Rot. Bonds10

About 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid

4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid (PubChem CID 67422605) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid
PubChem CID67422605
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid
SMILESCCc1c(CCC(CC)C(=O)O)cccc1-c1cnc(-c2ccc(CC(C)C)c(C#N)c2)nc1
InChIInChI=1S/C29H33N3O2/c1-5-20(29(33)34)10-11-21-8-7-9-27(26(21)6-2)25-17-31-28(32-18-25)23-13-12-22(14-19(3)4)24(15-23)16-30/h7-9,12-13,15,17-20H,5-6,10-11,14H2,1-4H3,(H,33,34)
InChIKeyYQVBSIVSEKAMBB-UHFFFAOYSA-N
XLogP6.49
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid?
The IUPAC name of 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid (CID 67422605) is 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid.
What is the SMILES notation for 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid?
The canonical SMILES for 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid is CCc1c(CCC(CC)C(=O)O)cccc1-c1cnc(-c2ccc(CC(C)C)c(C#N)c2)nc1.
What is the InChIKey of 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid?
The InChIKey is YQVBSIVSEKAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-5-20(29(33)34)10-11-21-8-7-9-27(26(21)6-2)25-17-31-28(32-18-25)23-13-12-22(14-19(3)4)24(15-23)16-30/h7-9,12-13,15,17-20H,5-6,10-11,14H2,1-4H3,(H,33,34).
What are the key properties of 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid?
4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid has a molecular weight of 455.60 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid is sourced from PubChem (CID 67422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).